ergo
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#define | __CVERSION__ |
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static int | pz81_read (const char *conf_line) |
static real | pz81_energy (const FunDensProp *dp) |
static void | pz81_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static real | pz81a_energy (const FunDensProp *dp) |
static void | pz81a_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81a_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81a_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static real | pz81b_energy (const FunDensProp *dp) |
static void | pz81b_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81b_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81b_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
Variables | |
Functional | PZ81Functional |
static const real | Au = 0.0311 |
static const real | Bu = -0.048 |
static const real | Ap = 0.01555 |
static const real | Bp = -0.0269 |
static const real | gu = -0.1423 |
static const real | b1u = 1.0529 |
static const real | b2u = 0.3334 |
static const real | Cu = 0.0020 |
static const real | Du = -0.0116 |
static const real | gp = -0.0843 |
static const real | b1p = 1.3981 |
static const real | b2p = 0.2611 |
static const real | Cp = 0.0007 |
static const real | Dp = -0.0048 |
Partially automatically generated PZ81 functional. Reference: J.P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981). Implemented and tested by: Pawel Salek.
#define __CVERSION__ |
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References pz81a_energy(), pz81b_energy(), FunDensProp_::rhoa, and FunDensProp_::rhob.
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References pz81a_first(), pz81b_first(), FunDensProp_::rhoa, and FunDensProp_::rhob.
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References fun_set_hf_weight.
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References pz81a_second(), pz81b_second(), FunDensProp_::rhoa, and FunDensProp_::rhob.
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References pz81a_third(), pz81b_third(), FunDensProp_::rhoa, and FunDensProp_::rhob.
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References b1p, b1u, b2p, b2u, gp, gu, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_energy().
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References b1p, b1u, b2p, b2u, FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, gp, gu, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_first().
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References b1p, b1u, b2p, b2u, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, gp, gu, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_second().
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References b1p, b1u, b2p, b2u, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df3000, gp, gu, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_third().
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References Ap, Au, Bp, Bu, Cp, Cu, Dp, Du, LOG, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_energy().
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References Ap, Au, Bp, Bu, Cp, Cu, FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, Dp, Du, LOG, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_first().
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References Ap, Au, Bp, Bu, Cp, Cu, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, Dp, Du, LOG, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_second().
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References Ap, Au, Bp, Bu, Cp, Cu, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df3000, Dp, Du, LOG, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pz81_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
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Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
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Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
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Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
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Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
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Functional PZ81Functional |
Referenced by bp86_read().